REMARK Name = BDB022529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.955 1.646 -0.015 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.351 0.441 0.419 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.015 0.420 0.829 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.767 1.589 0.811 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.163 2.776 0.367 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.176 2.806 -0.036 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -4.552 4.435 0.805 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -5.215 3.066 0.600 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -5.940 3.088 -0.698 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -7.318 2.616 -0.529 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -5.242 2.326 -1.768 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -5.595 2.919 -3.136 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -3.697 2.320 -1.606 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -3.326 1.633 -0.357 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -4.207 1.901 0.806 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.180 1.563 1.237 0.00 0.00 +0.018 A ATOM 17 C LIG 1 2.702 2.503 2.139 0.00 0.00 +0.131 A ATOM 18 F LIG 1 1.915 3.463 2.651 0.00 0.00 -0.205 F ATOM 19 C LIG 1 4.037 2.476 2.540 0.00 0.00 +0.039 A ATOM 20 C LIG 1 4.892 1.493 2.046 0.00 0.00 +0.008 A ATOM 21 C LIG 1 4.410 0.530 1.152 0.00 0.00 -0.033 A ATOM 22 C LIG 1 3.063 0.582 0.749 0.00 0.00 +0.016 A BRANCH 21 23 ATOM 23 C LIG 1 5.328 -0.535 0.593 0.00 0.00 +0.116 C BRANCH 23 24 ATOM 24 N LIG 1 5.798 -0.149 -0.734 0.00 0.00 -0.309 NA ATOM 25 H LIG 1 6.235 0.770 -0.673 0.00 0.00 +0.123 HD BRANCH 24 26 ATOM 26 C LIG 1 6.721 -1.089 -1.383 0.00 0.00 +0.054 C ATOM 27 C LIG 1 8.122 -1.077 -0.741 0.00 0.00 +0.019 C ATOM 28 C LIG 1 8.942 -2.275 -1.207 0.00 0.00 +0.002 C ATOM 29 C LIG 1 8.302 -3.599 -0.784 0.00 0.00 +0.000 C ATOM 30 C LIG 1 6.783 -3.522 -0.616 0.00 0.00 +0.002 C ATOM 31 C LIG 1 6.156 -2.513 -1.571 0.00 0.00 +0.019 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 4 16 BRANCH 2 32 ATOM 32 N LIG 1 -2.176 -0.702 0.373 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -3.098 -0.487 -0.001 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -1.881 -1.985 0.755 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -0.855 -2.408 1.265 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.016 -2.917 0.505 0.00 0.00 +0.065 A ATOM 37 C LIG 1 -3.822 -3.476 1.584 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -4.827 -4.322 1.284 0.00 0.00 +0.083 A ATOM 39 C LIG 1 -5.110 -4.690 -0.126 0.00 0.00 +0.249 A ATOM 40 O LIG 1 -6.022 -5.454 -0.411 0.00 0.00 -0.268 OA ATOM 41 N LIG 1 -4.295 -4.114 -1.069 0.00 0.00 -0.328 N ATOM 42 H LIG 1 -4.480 -4.378 -2.031 0.00 0.00 +0.168 HD ATOM 43 C LIG 1 -3.268 -3.253 -0.771 0.00 0.00 +0.099 A BRANCH 37 44 ATOM 44 C LIG 1 -3.520 -3.059 2.992 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -3.509 -1.709 3.127 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -2.332 -3.530 3.435 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.461 -3.514 3.864 0.00 0.00 -0.166 F ENDBRANCH 37 44 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 8